19686835 -OEChem-05142407043D 48 50 0 0 0 0 0 0 0999 V2000 3.6905 0.4838 1.9167 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -4.1157 0.6050 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6372 -1.1995 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 1.5949 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 0.7558 -2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -1.3916 -1.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.8471 0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.1887 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.6913 1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -0.6193 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 -2.3474 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -0.7388 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -2.4481 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -2.4433 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -0.5698 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -0.3784 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 0.8726 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 0.3356 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 1.6511 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 1.8653 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 1.6755 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 2.6730 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 3.0850 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -0.1940 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 2.9926 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 2.8903 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 0.2975 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 0.2048 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -0.3949 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -3.2915 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -1.6082 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 0.1916 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -1.5069 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -3.2348 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -2.6991 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -2.1378 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 1.3624 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 3.5095 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.0874 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 2.2507 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 3.0094 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 3.9538 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 3.2820 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 3.9025 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 3.6063 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 1.1142 -4.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -0.5675 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.0678 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 19686835 > 1 > 2 71 92 139 125 65 104 169 180 113 118 148 135 39 14 177 181 36 131 137 70 111 24 78 138 47 72 174 54 163 108 60 89 57 84 1 159 143 32 158 10 126 43 145 66 140 83 62 142 35 93 149 64 155 167 40 23 152 58 176 115 133 170 129 12 79 173 103 160 44 87 172 41 85 128 74 114 121 73 124 150 154 77 165 21 26 97 120 3 127 141 6 22 153 81 67 90 178 146 4 19 95 31 25 161 117 179 144 69 101 80 45 20 34 136 162 94 5 168 105 11 123 130 7 8 17 156 76 16 122 112 98 119 86 164 13 61 171 50 99 38 28 49 30 56 48 53 9 109 27 42 51 68 63 91 82 75 88 116 102 166 175 96 18 37 52 106 151 147 33 59 134 107 55 132 15 46 100 110 157 29 > 31 1 -0.08 10 0.3 11 0.3 12 0.3 13 0.3 14 0.5 15 0.71 16 0.1 17 0.05 18 -0.09 19 -0.18 2 -0.38 20 -0.14 21 -0.15 22 0.18 23 0.18 24 0.81 25 -0.15 26 -0.01 27 0.28 3 -0.57 36 0.37 37 0.15 4 -0.28 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.66 8 -0.66 9 -0.49 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 5 1 16 18 19 20 rings 5 4 17 21 25 26 rings 6 7 8 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012C65B300000002 > 82.5913 > 40.598 > 10382601 240 16588887748986228910 10646746 165 18412546500490357537 10670039 82 18336556018111899972 11421498 54 17342341380406823926 11582403 64 17488164067391005258 11640471 11 18189617318408890442 11725454 13 17487891422882840656 12173636 292 18267860756100775575 12422481 6 17604971668530838912 12633257 1 18041548174998193008 12788726 201 17612324347261692395 13965767 371 18041269989749743922 14251764 3 17774159148919481408 14251764 38 18271805683662528129 14739800 52 18125702716445615056 15163728 17 18337967782404277292 15420108 30 18267000831198545602 17349148 13 17676490579322901867 17980427 23 17982989194693337411 17980427 26 18341598318665937406 20600515 1 17338713760712709938 20715895 44 18051965923354988409 20739085 24 17675924292169257774 21458453 9 17765480567109867769 21756936 100 17984124127776331296 21860390 5 17771056099398303604 21864079 5 18410860919580214843 22749437 52 18187367627555977277 23419403 2 17611165080165143670 235170 7 17060344045678749965 23559900 14 17915749677861611231 238 59 15626508297879122954 3472631 163 18201717298355613905 38570 142 17097512023123718092 44802255 64 17055847198378785956 469060 322 17976560599888679331 474 4 17676780785952294459 550186 7 17911249630652313932 5951187 136 17629209208422937257 6287921 2 18264209123645242031 6328613 192 18187370973963332956 7064713 232 18334571343525522853 7808743 9 18197493133141581064 9981440 41 18335418027666209411 > 524.93 8.92 4.27 2.01 6.71 0.98 -1.7 -7.83 2.87 -0.71 0.9 -1.69 -0.38 -0.4 > 1099.432 > 299.6 > 2 5 10 $$$$